1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea

C21H22N4O4S — CID 38168219

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
SMILESO=C(NC[C@@H]1COc2ccccc2O1)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C21H22N4O4S/c26-20(22-12-15-13-28-17-3-1-2-4-18(17)29-15)23-14-5-6-16-19(11-14)30-21(24-16)25-7-9-27-10-8-25/h1-6,11,15H,7-10,12-13H2,(H2,22,23,26)/t15-/m1/s1
InChIKeyHOBYTCFWRKYEJW-OAHLLOKOSA-N
MW426.50 g/mol
LogP3.09
Rot. Bonds4

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea (PubChem CID 38168219) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
PubChem CID38168219
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
SMILESO=C(NC[C@@H]1COc2ccccc2O1)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C21H22N4O4S/c26-20(22-12-15-13-28-17-3-1-2-4-18(17)29-15)23-14-5-6-16-19(11-14)30-21(24-16)25-7-9-27-10-8-25/h1-6,11,15H,7-10,12-13H2,(H2,22,23,26)/t15-/m1/s1
InChIKeyHOBYTCFWRKYEJW-OAHLLOKOSA-N
XLogP3.09
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 38168221
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]urea
CID 42928175
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]acetamide
CID 75413363
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 39761645
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea (CID 38168219) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea is O=C(NC[C@@H]1COc2ccccc2O1)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea?
The InChIKey is HOBYTCFWRKYEJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-20(22-12-15-13-28-17-3-1-2-4-18(17)29-15)23-14-5-6-16-19(11-14)30-21(24-16)25-7-9-27-10-8-25/h1-6,11,15H,7-10,12-13H2,(H2,22,23,26)/t15-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea has a molecular weight of 426.50 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 38168219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).